Insight into the catalytic activity of MXenes for hydrogen evolution reaction

被引：72

作者：

Bai, Xiaowan ^{[1
]}

Ling, Chongyi ^{[1
]}

Shi, Li ^{[1
]}

Ouyang, Yixin ^{[1
]}

Li, Qiang ^{[1
]}

Wang, Jinlan ^{[1
]}

机构：

[1] Southeast Univ, Sch Phys, Nanjing 211189, Jiangsu, Peoples R China

来源：

SCIENCE BULLETIN | 2018年 / 63卷 / 21期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

Two-dimensional materials; MXenes; Hydrogen evolution reaction; Fermi-abundance model; Density functional theory; TRANSITION-METAL CARBIDES; ENERGY-CONVERSION; MOS2; MOLYBDENUM; GRAPHENE; NITRIDE; ELECTROCHEMISTRY; POINTS; FAMILY; LAYER;

D O I：

10.1016/j.scib.2018.10.006

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

MXenes have exhibited great potential as cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, insight into the origin of activity is still missing. Herein, on the basis of a systematical investigation of the HER performance of 20 MXenes (M2NO2 and M2CO2, M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W), a Fermi-abundance model is proposed to understand variation of the activity in different MXenes. It is found that the occupied p electronic states of surface O atoms play a decisive role in the HER activity of MXenes. More importantly, Ti2NO2 and Nb2NO2 are found to be promising HER electrocatalysts with the free energy for hydrogen adsorption close to zero. This work not only provides possible catalysts for HER, the developed Fermi-abundance model but also is applicable to other two-dimensional materials and may serve as a simple descriptor of the intrinsic HER activity. (C) 2018 Science China Press. Published by Elsevier B.V. and Science China Press. All rights reserved.

引用

页码：1397 / 1403

页数：7

共 59 条

[1] 2D metal carbides and nitrides (MXenes) for energy storage [J].

Anasori, Babak ;

Lukatskaya, Maria R. ;

Gogotsi, Yury .

NATURE REVIEWS MATERIALS, 2017, 2 (02)

[2] Surface Polarization Matters: Enhancing the Hydrogen-Evolution Reaction by Shrinking Pt Shells in Pt-Pd-Graphene Stack Structures [J].

Bai, Song ;

Wang, Chengming ;

Deng, Mingsen ;

Gong, Ming ;

Bai, Yu ;

Jiang, Jun ;

Xiong, Yujie .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 53 (45) :12120-12124

[3] Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials [J].

Benck, Jesse D. ;

Hellstern, Thomas R. ;

Kibsgaard, Jakob ;

Chakthranont, Pongkarn ;

Jaramillo, Thomas F. .

ACS CATALYSIS, 2014, 4 (11) :3957-3971

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] MXene: an emerging two-dimensional material for future energy conversion and storage applications [J].

Chaudhari, Nitin K. ;

Jin, Hanuel ;

Kim, Byeongyoon ;

Baek, Du San ;

Joo, Sang Hoon ;

Lee, Kwangyeol .

JOURNAL OF MATERIALS CHEMISTRY A, 2017, 5 (47) :24564-24579

[6] Electrochemistry of Nanostructured Layered Transition-Metal Dichalcogenides [J].

Chia, Xinyi ;

Eng, Alex Yong Sheng ;

Ambrosi, Adriano ;

Tan, Shu Min ;

Pumera, Martin .

CHEMICAL REVIEWS, 2015, 115 (21) :11941-11966

[7]

Cramer C. J., 2004, Essentials of Computational Chemistry: Theories and Models

[8] Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials [J].

Eames, Christopher ;

Islam, M. Saiful .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (46) :16270-16276

[9] 2D MXenes: A New Family of Promising Catalysts for the Hydrogen Evolution Reaction [J].

Gao, Guoping ;

O'Mullane, Anthony P. ;

Du, Aijun .

ACS CATALYSIS, 2017, 7 (01) :494-500

[10] Metal-free graphitic carbon nitride as mechano-catalyst for hydrogen evolution reaction [J].

Gao, Guoping ;

Jiao, Yan ;

Ma, Fengxian ;

Jiao, Yalong ;

Waclawik, Eric ;

Du, Aijun .

JOURNAL OF CATALYSIS, 2015, 332 :149-155

← 1 2 3 4 5 6 →